Self-diffusivity, hydrogen bonding and density of different water models in carbon nanotubes

Abstract

In this paper, the density, hydrogen bonding and self-diffusivity of water confined in carbon nanotubes are investigated. Molecular dynamics is used to simulate a large variety of nanotubes with various water models. Our results produce, for the first time, the complete trend of these properties from narrow nanotubes, where water shows particularly anomalous behaviour, to large ones where its characteristics are similar to those of bulk.